[3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate

C24H20F6O4 — CID 170939255

IUPAC[3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate
SMILESO=C(OC1C2CCC(CC2)C1OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F6O4/c25-23(26,27)17-9-5-15(6-10-17)21(31)33-19-13-1-2-14(4-3-13)20(19)34-22(32)16-7-11-18(12-8-16)24(28,29)30/h5-14,19-20H,1-4H2
InChIKeyKLMGXXCSKAMRCY-UHFFFAOYSA-N
MW486.41 g/mol
LogP6.30
Rot. Bonds4

About [3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate

[3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate (PubChem CID 170939255) has the molecular formula C24H20F6O4 and a molecular weight of 486.41 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate
PubChem CID170939255
Molecular FormulaC24H20F6O4
Molecular Weight486.41 g/mol
Exact Mass486.13
IUPAC Name[3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate
SMILESO=C(OC1C2CCC(CC2)C1OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F6O4/c25-23(26,27)17-9-5-15(6-10-17)21(31)33-19-13-1-2-14(4-3-13)20(19)34-22(32)16-7-11-18(12-8-16)24(28,29)30/h5-14,19-20H,1-4H2
InChIKeyKLMGXXCSKAMRCY-UHFFFAOYSA-N
XLogP6.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate with MolForge

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Related Compounds

cyclopentyl 4-(trifluoromethyl)benzoate
CID 599230
(4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate
CID 58289310
amino 4-(trifluoromethyl)benzoate
CID 23201930
(3-bromocyclobutyl) 4-(trifluoromethyl)benzoate
CID 89161297
[3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate
CID 170939271
(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-(trifluoromethyl)benzoate
CID 45358851
[(4S,6S,7R)-5,6,7-tris[[4-(trifluoromethyl)benzoyl]oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 4-(trifluoromethyl)benzoate
CID 145437277
[4-[1-(3-methylbutyl)silinan-4-yl]cyclohexyl] 4-(trifluoromethyl)benzoate
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benzhydryl 4-(trifluoromethyl)benzoate
CID 132819939
cyclopenta-2,4-dien-1-yl 4-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]benzoate
CID 102250826
[4-[(E)-2-cyano-2-fluoroethenyl]cyclohexyl] 4-(trifluoromethyl)benzoate
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[13-[4-(trifluoromethyl)benzoyl]oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-(trifluoromethyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate (CID 170939255) is [3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate is O=C(OC1C2CCC(CC2)C1OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate?
The InChIKey is KLMGXXCSKAMRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6O4/c25-23(26,27)17-9-5-15(6-10-17)21(31)33-19-13-1-2-14(4-3-13)20(19)34-22(32)16-7-11-18(12-8-16)24(28,29)30/h5-14,19-20H,1-4H2.
What are the key properties of [3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate?
[3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate has a molecular weight of 486.41 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 170939255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).